3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid

• ChemBase ID: 123154
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n12c(nnc2CCC(=O)O)ccc(n1)Cl
• Canonical SMILES: OC(=O)CCc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C8H7ClN4O2/c9-5-1-2-6-10-11-7(13(6)12-5)3-4-8(14)15/h1-2H,3-4H2,(H,14,15)
• InChIKey: DNEWIPRSCXMUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid
• Synonyms: 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162217507
• PubChem CID: 6624824

CALCULATED PROPERTIES

• Acid pKa: 3.2422118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7788274
• LogD (pH = 7.4): -2.9742317
• Log P: 0.4646703
• Molar Refractivity: 65.1899 cm^3
• Polarizability: 19.69786 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true